OSADHI - Online Structural and Analytics based Database for Herbs of India

  • Home
  • About
  • Features
  • Search
    • Name
    • Therapeutics
    • Family
    • Phytochemicals
    • Natural Product Classes
  • Team
  • Contact

Chemoinformaics analysis of Propylbenzene


Physiochemical Properties
Molecular Weight 120.195 nRot 2
Heavy Atom Molecular Weight 108.099 nRig 1
Exact Molecular Weight 120.094 nRing 1
Solubility: LogS -4.804 nHRing 0
Solubility: LogP 4.625 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 23.0315
nHD 0 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.419
Synth 1.692
Natural Product Likeliness 0.205
NR-PPAR-gamma 0.056
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.699
Pgp-sub 0.006
HIA 0.002
CACO-2 -4.48
Distribution
MDCK 0.0000238
BBB 0.661
PPB 0.946624
VDSS 0.565
Metabolism
FU 0.0534946
CYP1A2-inh 0.975
CYP1A2-sub 0.375
CYP2c19-inh 0.793
CYP2c19-sub 0.232
CYP2c9-inh 0.587
CYP2c9-sub 0.824
CYP2d6-inh 0.069
CYP2d6-sub 0.095
CYP3a4-inh 0.292
CYP3a4-sub 0.131
Excretion
CL 10.1
T12 0.637
Toxicity
hERG 0.171
Ames 0.005
ROA 0.064
SkinSen 0.924
Carcinogencity 0.157
EI 0.981
Respiratory 0.531
NR-Aromatase 0.029
Antiviral Prediction
Antiviral No
Prediction 0.914738
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
  • Cation Aromatic Database (CAD)

Useful Links

  • CSIR-NEIST
  • CSIR
  • More Links

© Copyrights CSIR-NEIST. All rights reserved.